6-methyl-1,2-benzoxazol-3-ol

• ChemBase ID: 288527
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: Cc1cc2c(cc1)c(O)no2
• Canonical SMILES: Cc1ccc2c(c1)onc2O
• InChI: InChI=1S/C8H7NO2/c1-5-2-3-6-7(4-5)11-9-8(6)10/h2-4H,1H3,(H,9,10)
• InChIKey: TZUHTZMWRNXWLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,2-benzoxazol-3-ol
• IUPAC Traditional name: 6-methyl-1,2-benzoxazol-3-ol
• Synonyms: 6-Methylbenzo[d]isoxazol-3(2H)-one

Database IDs

• CAS Number: 66571-26-4
• PubChem SID: 180674058
• PubChem CID: 11298053

CALCULATED PROPERTIES

• Acid pKa: 5.924633
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0240815
• LogD (pH = 7.4): 0.79310185
• Log P: 2.1609826
• Molar Refractivity: 41.1633 cm^3
• Polarizability: 16.199852 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%